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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.521994 |
| Energy at 298.15K | -133.527462 |
| HF Energy | -133.074210 |
| Nuclear repulsion energy | 71.450578 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3745 | 3507 | 9.50 | |||
| 2 | A | 3625 | 3395 | 8.28 | |||
| 3 | A | 3363 | 3149 | 11.20 | |||
| 4 | A | 3262 | 3055 | 6.67 | |||
| 5 | A | 3250 | 3043 | 10.87 | |||
| 6 | A | 1761 | 1649 | 96.23 | |||
| 7 | A | 1690 | 1583 | 27.04 | |||
| 8 | A | 1498 | 1403 | 2.51 | |||
| 9 | A | 1367 | 1280 | 5.61 | |||
| 10 | A | 1322 | 1238 | 26.43 | |||
| 11 | A | 1101 | 1031 | 9.67 | |||
| 12 | A | 1019 | 954 | 25.04 | |||
| 13 | A | 981 | 919 | 1.73 | |||
| 14 | A | 798 | 748 | 47.40 | |||
| 15 | A | 764 | 716 | 165.57 | |||
| 16 | A | 653 | 611 | 169.80 | |||
| 17 | A | 470 | 440 | 4.15 | |||
| 18 | A | 349 | 327 | 52.77 |
| A | B | C |
|---|---|---|
| 1.87181 | 0.33402 | 0.28645 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.249 | -0.200 | 0.018 |
| C2 | 0.069 | 0.436 | -0.000 |
| N3 | -1.190 | -0.168 | -0.097 |
| H4 | 1.314 | -1.279 | 0.028 |
| H5 | 2.169 | 0.361 | 0.001 |
| H6 | 0.032 | 1.519 | -0.019 |
| H7 | -1.179 | -1.151 | 0.139 |
| H8 | -1.909 | 0.310 | 0.425 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3406 | 2.4414 | 1.0813 | 1.0775 | 2.1063 | 2.6099 | 3.2242 | C2 | 1.3406 | 1.3994 | 2.1197 | 2.1015 | 1.0836 | 2.0233 | 2.0267 | N3 | 2.4414 | 1.3994 | 2.7418 | 3.4014 | 2.0844 | 1.0105 | 1.0090 | H4 | 1.0813 | 2.1197 | 2.7418 | 1.8494 | 3.0781 | 2.4984 | 3.6149 | H5 | 1.0775 | 2.1015 | 3.4014 | 1.8494 | 2.4308 | 3.6755 | 4.0999 | H6 | 2.1063 | 1.0836 | 2.0844 | 3.0781 | 2.4308 | 2.9355 | 2.3292 | H7 | 2.6099 | 2.0233 | 1.0105 | 2.4984 | 3.6755 | 2.9355 | 1.6576 | H8 | 3.2242 | 2.0267 | 1.0090 | 3.6149 | 4.0999 | 2.3292 | 1.6576 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.989 | C1 | C2 | H6 | 120.282 | |
| C2 | C1 | H4 | 121.776 | C2 | C1 | H5 | 120.313 | |
| C2 | N3 | H7 | 113.201 | C2 | N3 | H8 | 113.608 | |
| N3 | C2 | H6 | 113.562 | H4 | C1 | H5 | 117.899 | |
| H7 | N3 | H8 | 110.333 |